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功能化的二维铁化合物作为离子电池中的新型电极材料

Yu Liu¹, Haiyan Wang¹, Yiwen Fu¹

¹School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo, 454000, China. wanghy@hpu.edu.cn.

Physical chemistry chemical physics : PCCP

|August 21, 2023

概括

二维铁化物 (FeB) 显示出作为离子电池 (LIB) 的电极材料的前景. 功能化的FeB增强了储能和导电性,为先进的电池技术铺平了道路.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
纳米技术纳米技术

背景情况:

二维金属化物 (MBenes) 正在成为用于储能应用的先进电极材料.
铁化物 (FeB) 是一种MBen,有可能用于离子电池 (LIB).

研究的目的:

系统地研究二维铁化物 (FeB) 作为离子电池 (LIB) 的电极材料的性能.
探索表面功能化对FeB电化学特性的影响,以增强存储.

主要方法:

使用第一原则计算来研究FeB的结构稳定性,导电性和电化学性能.
计算了原子的吸附,理论容量,开放电路电压 (OCV) 和扩散屏障能量.
研究了F,O和S的表面功能化对FeB特性的影响.

主要成果:

FeB具有出色的结构稳定性和导电性,其理论容量为364 mA hg-1 ,平均OCV为1.08 V,低扩散屏障为0.24 eV.
表面功能化对储存有积极的影响,理论容量达到538 mA hg-1 (FeBF),555 mA hg-1 (FeBO) 和476 mA hg-1 (FeBS).
F和O功能显著降低了分别的0.081 eV和0.036 eV的扩散障碍,而S功能则将OCV降低到~0.25 V.

结论:

由于其固有的稳定性和导电性,FeB是LIBs非常有前途的电极材料.
表面功能化提供了一个可行的策略来调整FeB的电化学特性,以改善存储.
FeB及其功能化衍生品对未来开发高性能离子电池具有重大潜力.

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